ethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate

C13H19FN2O2 — CID 90036252

IUPACethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CC2CCCCC2)c1F
InChIInChI=1S/C13H19FN2O2/c1-2-18-13(17)12-11(14)10(15-16-12)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,15,16)
InChIKeyPRRFQFCVKNZJCC-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.85
Rot. Bonds4

About ethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate

ethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate (PubChem CID 90036252) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is ethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate
PubChem CID90036252
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Nameethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CC2CCCCC2)c1F
InChIInChI=1S/C13H19FN2O2/c1-2-18-13(17)12-11(14)10(15-16-12)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,15,16)
InChIKeyPRRFQFCVKNZJCC-UHFFFAOYSA-N
XLogP2.85
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate (CID 90036252) is ethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(CC2CCCCC2)c1F.
What is the InChIKey of ethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate?
The InChIKey is PRRFQFCVKNZJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-2-18-13(17)12-11(14)10(15-16-12)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,15,16).
What are the key properties of ethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate?
ethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate has a molecular weight of 254.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclohexylmethyl)-4-fluoro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 90036252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).